ethyl 2-{[2-(trifluoromethyl)morpholine-4-carbonyl]amino}benzoate

• ChemBase ID: 384725
• Molecular Formular: C15H17F3N2O4
• Molecular Mass: 346.3016896
• Monoisotopic Mass: 346.11404169
• SMILES: C(=O)(N1CC(C(F)(F)F)OCC1)Nc1c(C(=O)OCC)cccc1
• Canonical SMILES: CCOC(=O)c1ccccc1NC(=O)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C15H17F3N2O4/c1-2-23-13(21)10-5-3-4-6-11(10)19-14(22)20-7-8-24-12(9-20)15(16,17)18/h3-6,12H,2,7-9H2,1H3,(H,19,22)
• InChIKey: GPXWVUQJSRFMLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{[2-(trifluoromethyl)morpholine-4-carbonyl]amino}benzoate
• IUPAC Traditional name: ethyl 2-[2-(trifluoromethyl)morpholine-4-carbonylamino]benzoate
• Synonyms: ethyl 2-({[2-(trifluoromethyl)morpholin-4-yl]carbonyl}amino)benzoate

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: 3.1
• LOG S: -4.37
• Polar Surface Area: 67.87 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 11.791515
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1314104
• LogD (pH = 7.4): 3.131394
• Log P: 3.1314106
• Molar Refractivity: 80.3598 cm^3
• Polarizability: 29.443533 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5